Agomelatine-d6 - ≥98% , CAS No.1079389-42-6

CAS: 1079389-42-6 Cat. No.: A646427 Molecular Weight: 249.34

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Agomelatine-d 6 is deuterium labeled Agomelatine. Agomelatine is a specific agonist of MT1 and MT2 receptors

Form:Solid

IC50& Target:MT1, MT2

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Agomelatine-d 6 is deuterium labeled Agomelatine. Agomelatine is a specific agonist of MT1 and MT2 receptors .

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
• IUPAC Name: 2,2,2-trideuterio-N-[2-[7-(trideuteriomethoxy)naphthalen-1-yl]ethyl]acetamide
• InChIKey: YJYPHIXNFHFHND-WFGJKAKNSA-N
• INCHI: 1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/i1D3,2D3
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC([2H])([2H])[2H]
• Molecular Weight: 249.34
• Reaxy-Rn: 5813634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5813634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: Naphthalenes Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - Naphthalene - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Secondary carboxylic acid amide - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 249.340 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 249.164 Da
• Monoisotopic Mass: 249.164 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1